1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

• ChemBase ID: 228945
• Molecular Formular: C13H12FNO
• Molecular Mass: 217.2388832
• Monoisotopic Mass: 217.09029223
• SMILES: n1(c(cc(c1C)C=O)C)c1ccc(cc1)F
• Canonical SMILES: O=Cc1cc(n(c1C)c1ccc(cc1)F)C
• InChI: InChI=1S/C13H12FNO/c1-9-7-11(8-16)10(2)15(9)13-5-3-12(14)4-6-13/h3-8H,1-2H3
• InChIKey: COLPZCHNJIVKMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde
• Synonyms: 1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde; 1-(4-Fluoro-phenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

Database IDs

• CAS Number: 119673-50-6
• MDL Number: MFCD02629483
• PubChem SID: 164284855
• PubChem CID: 951687

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1890914
• LogD (pH = 7.4): 3.1890914
• Log P: 3.1890914
• Molar Refractivity: 72.9102 cm^3
• Polarizability: 23.379875 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C
• Hydrophobicity(logP): 3.859

Product Information

• Purity: 95%